二维多孔材料C₂N理论研究综述

A Summary of C₂N Theoretical Research on Two-Dimensional Porous Materials

摘要: C₂N的结构与石墨烯相似，主要由sp₂杂化的碳原子组成。但与石墨烯不同的是，C₂N是一种平面存在周期性小孔，孔的边界由氮原子组成，导致电子在氮原子上富集的材料。由于C₂N具有表面积高、结晶度良好和离子传输快速等优点，在催化、纳米电子传感器、气体存储和电池等领域有着广泛的应用。C₂N材料是当前的一个研究热点之一，负载的过渡金属或贵金属元素作为可能的催化活性位点受到了广泛的关注。最近几年在合成和应用C₂N材料方面已经取得了很大进展，然而对材料中金属纳米颗粒的几何结构、电子性质及其形成机理仍不清楚，此外对催化反应的微观机理缺乏深入的认识。本文综述了C₂N体系的几何形状和稳定性，电子结构分析，选择合适的理论计算方法可探究在C₂N上锚定金属原子体系的催化性能，为我们提供了结构和性能等方面的重要信息，从而为设计出性能更好的催化剂提供借鉴与指导意义。

Abstract: The structure of C₂N is similar to graphene, mainly composed of sp₂ hybridized carbon atoms. But unlike graphene, there are periodic pores in the C₂N plane, and the boundary of the pores is composed of nitrogen atoms, resulting in a material where electrons are enriched in nitrogen atoms. Because C₂N has the advantages of high surface area, good crystallinity and fast ion transmission, it has a wide range of energy and environmental applications in the fields of catalysis, nanoelectronic sensors, gas storage, and batteries. C₂N materials are currently a research hotspot, and supported transition metals or metal-free elements have received extensive attention as possible catalytically active sites. In recent years, great progress has been made in the synthesis and application of C₂N materials. However, the geometric structure, electronic properties and formation mechanism of metal nanoparticles in the materials are still unclear. In addition, there is a lack of in-depth understanding of the microscopic mechanism of catalytic reactions. This article reviews the geometry and stability of the C₂N system, analysis of the electronic structure, and selects appropriate theoretical calculation methods to explore the catalytic performance of the metal atom system anchored to C₂N. It provides us with important information on the structure and performance. It provides reference and guidance for the design of better performance catalysts.